[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate

C20H27N3O4 — CID 8742183

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H27N3O4/c1-6-7-12-26-17-10-8-16(9-11-17)20(25)27-15(4)19(24)21-18-13(2)22-23(5)14(18)3/h8-11,15H,6-7,12H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyJXOIQNWURAPRQG-HNNXBMFYSA-N
MW373.45 g/mol
LogP3.40
Rot. Bonds8

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate (PubChem CID 8742183) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
PubChem CID8742183
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H27N3O4/c1-6-7-12-26-17-10-8-16(9-11-17)20(25)27-15(4)19(24)21-18-13(2)22-23(5)14(18)3/h8-11,15H,6-7,12H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyJXOIQNWURAPRQG-HNNXBMFYSA-N
XLogP3.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8949457
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 8742945
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55568055
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 8744157
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-difluorobenzoate
CID 8653449
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 8653352
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973121
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973123
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8650159
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
CID 8648379
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate (CID 8742183) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate?
The InChIKey is JXOIQNWURAPRQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-7-12-26-17-10-8-16(9-11-17)20(25)27-15(4)19(24)21-18-13(2)22-23(5)14(18)3/h8-11,15H,6-7,12H2,1-5H3,(H,21,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate has a molecular weight of 373.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-butoxybenzoate is sourced from PubChem (CID 8742183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).